(2S)-3-(1H-indol-3-yl)-2-[2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]propanoic acid

• ChemBase编号: 215129
• 分子式: C33H27N3O7
• 平均质量: 577.58338
• 单一同位素质量: 577.18490022
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C33H27N3O7/c1-18-22-12-24-25(19-7-3-2-4-8-19)17-42-28(24)14-29(22)43-33(41)23(18)13-30(37)35-16-31(38)36-27(32(39)40)11-20-15-34-26-10-6-5-9-21(20)26/h2-10,12,14-15,17,27,34H,11,13,16H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t27-/m0/s1
• InChIKey: QJMFWXUBMJAGGU-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-[2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]propanoic acid
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-[2-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)acetamido]propanoic acid

登记号

• PubChem SID: 164271039
• PubChem CID: 16405764

理论计算性质

• Acid pKa: 3.89586
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.9125801
• LogD (pH = 7.4): 0.30653897
• Log P: 3.5222664
• 摩尔折射率: 156.2378 cm^3
• 极化性: 63.4797 Å^3
• 极化表面积: 150.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds